N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C36H62N10O5 — CID 164843039

About N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 164843039) has the molecular formula C36H62N10O5 and a molecular weight of 714.96 g/mol. Its IUPAC name is N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 164843039
• Molecular Formula: C36H62N10O5
• Molecular Weight: 714.96 g/mol
• Exact Mass: 714.49
• IUPAC Name: N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CCCN1CC(C2NC(NC3CCC(C(=O)NCCOCCNC4CCCC5C(=O)N(C6CCCNC6=O)C(=O)C45)CC3)NC3NCCC32)CN1
• InChI: InChI=1S/C36H62N10O5/c1-2-17-45-21-23(20-41-45)30-26-12-14-38-31(26)44-36(43-30)42-24-10-8-22(9-11-24)32(47)40-16-19-51-18-15-37-27-6-3-5-25-29(27)35(50)46(34(25)49)28-7-4-13-39-33(28)48/h22-31,36-38,41-44H,2-21H2,1H3,(H,39,48)(H,40,47)
• InChIKey: BTRGXVQEPGAUQO-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 180.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.96
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 164843039) is N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCCN1CC(C2NC(NC3CCC(C(=O)NCCOCCNC4CCCC5C(=O)N(C6CCCNC6=O)C(=O)C45)CC3)NC3NCCC32)CN1.

What is the InChIKey of N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is BTRGXVQEPGAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N10O5/c1-2-17-45-21-23(20-41-45)30-26-12-14-38-31(26)44-36(43-30)42-24-10-8-22(9-11-24)32(47)40-16-19-51-18-15-37-27-6-3-5-25-29(27)35(50)46(34(25)49)28-7-4-13-39-33(28)48/h22-31,36-38,41-44H,2-21H2,1H3,(H,39,48)(H,40,47).

What are the key properties of N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 714.96 g/mol, XLogP of -1.08, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethoxy]ethyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 164843039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).